USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -110:sc= -0.0429 (180deg=-0.405) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.169 F(o=-2.4!,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.483 1.546 -1.334 1.00 0.00 N ATOM 2 CA GLY A 1 0.686 1.161 -2.176 1.00 0.00 C ATOM 3 C GLY A 1 1.854 0.759 -1.274 1.00 0.00 C ATOM 4 O GLY A 1 2.207 1.460 -0.347 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.277 1.819 -1.947 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.765 0.739 -0.741 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.223 2.348 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.418 0.333 -2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.977 1.994 -2.816 1.00 0.00 H new ATOM 10 N GLU A 2 2.459 -0.368 -1.539 1.00 0.00 N ATOM 11 CA GLU A 2 3.604 -0.813 -0.695 1.00 0.00 C ATOM 12 C GLU A 2 4.846 -0.969 -1.575 1.00 0.00 C ATOM 13 O GLU A 2 5.914 -1.310 -1.106 1.00 0.00 O ATOM 14 CB GLU A 2 3.261 -2.157 -0.043 1.00 0.00 C ATOM 15 CG GLU A 2 4.235 -2.439 1.105 1.00 0.00 C ATOM 16 CD GLU A 2 3.889 -1.553 2.305 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.123 -0.359 2.223 1.00 0.00 O ATOM 18 OE2 GLU A 2 3.395 -2.086 3.284 1.00 0.00 O ATOM 0 H GLU A 2 2.210 -0.998 -2.302 1.00 0.00 H new ATOM 0 HA GLU A 2 3.800 -0.074 0.082 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.238 -2.139 0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 2 3.316 -2.955 -0.783 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.182 -3.490 1.389 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.258 -2.247 0.782 1.00 0.00 H new ATOM 59 N LEU A 5 6.662 3.042 -2.090 1.00 0.00 N ATOM 60 CA LEU A 5 7.401 3.426 -0.855 1.00 0.00 C ATOM 61 C LEU A 5 8.595 2.490 -0.657 1.00 0.00 C ATOM 62 O LEU A 5 9.610 2.869 -0.110 1.00 0.00 O ATOM 63 CB LEU A 5 6.466 3.312 0.351 1.00 0.00 C ATOM 64 CG LEU A 5 5.158 4.047 0.052 1.00 0.00 C ATOM 65 CD1 LEU A 5 4.116 3.683 1.111 1.00 0.00 C ATOM 66 CD2 LEU A 5 5.405 5.559 0.074 1.00 0.00 C ATOM 0 HA LEU A 5 7.756 4.452 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.265 2.264 0.571 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.941 3.738 1.235 1.00 0.00 H new ATOM 0 HG LEU A 5 4.793 3.754 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.184 4.206 0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.940 2.607 1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.480 3.976 2.096 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.473 6.083 -0.139 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.770 5.854 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.147 5.817 -0.681 1.00 0.00 H new ATOM 78 N ALA A 6 8.478 1.267 -1.094 1.00 0.00 N ATOM 79 CA ALA A 6 9.606 0.307 -0.922 1.00 0.00 C ATOM 80 C ALA A 6 10.577 0.432 -2.098 1.00 0.00 C ATOM 81 O ALA A 6 11.729 0.057 -2.006 1.00 0.00 O ATOM 82 CB ALA A 6 9.056 -1.119 -0.868 1.00 0.00 C ATOM 0 H ALA A 6 7.653 0.891 -1.561 1.00 0.00 H new ATOM 0 HA ALA A 6 10.132 0.533 0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.879 -1.822 -0.742 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.368 -1.212 -0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.528 -1.341 -1.795 1.00 0.00 H new ATOM 105 N LYS A 8 11.422 3.372 -3.640 1.00 0.00 N ATOM 106 CA LYS A 8 12.265 4.585 -3.445 1.00 0.00 C ATOM 107 C LYS A 8 13.230 4.368 -2.275 1.00 0.00 C ATOM 108 O LYS A 8 14.058 5.208 -1.979 1.00 0.00 O ATOM 109 CB LYS A 8 11.365 5.804 -3.201 1.00 0.00 C ATOM 110 CG LYS A 8 11.317 6.178 -1.717 1.00 0.00 C ATOM 111 CD LYS A 8 10.676 5.045 -0.915 1.00 0.00 C ATOM 112 CE LYS A 8 10.027 5.620 0.346 1.00 0.00 C ATOM 113 NZ LYS A 8 11.087 6.097 1.279 1.00 0.00 N ATOM 0 HA LYS A 8 12.857 4.768 -4.342 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.734 6.651 -3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.357 5.590 -3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.325 6.371 -1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.747 7.098 -1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.929 4.533 -1.521 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.429 4.305 -0.645 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.363 6.443 0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.416 4.860 0.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.126 5.471 2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.007 6.087 0.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.869 7.066 1.586 1.00 0.00 H new ATOM 127 N ALA A 9 13.141 3.247 -1.609 1.00 0.00 N ATOM 128 CA ALA A 9 14.063 2.992 -0.466 1.00 0.00 C ATOM 129 C ALA A 9 13.984 1.525 -0.046 1.00 0.00 C ATOM 130 O ALA A 9 13.878 1.216 1.125 1.00 0.00 O ATOM 131 CB ALA A 9 13.674 3.874 0.715 1.00 0.00 C ATOM 0 H ALA A 9 12.473 2.501 -1.806 1.00 0.00 H new ATOM 0 HA ALA A 9 15.082 3.224 -0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.350 3.685 1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.741 4.922 0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.652 3.646 1.018 1.00 0.00 H new ATOM 169 N PHE A 12 17.235 -0.554 2.032 1.00 0.00 N ATOM 170 CA PHE A 12 18.425 0.298 1.794 1.00 0.00 C ATOM 171 C PHE A 12 19.121 0.656 3.116 1.00 0.00 C ATOM 172 O PHE A 12 20.332 0.655 3.203 1.00 0.00 O ATOM 173 CB PHE A 12 17.952 1.561 1.060 1.00 0.00 C ATOM 174 CG PHE A 12 17.397 2.582 2.029 1.00 0.00 C ATOM 175 CD1 PHE A 12 16.459 2.211 3.003 1.00 0.00 C ATOM 176 CD2 PHE A 12 17.822 3.912 1.942 1.00 0.00 C ATOM 177 CE1 PHE A 12 15.952 3.172 3.888 1.00 0.00 C ATOM 178 CE2 PHE A 12 17.315 4.871 2.827 1.00 0.00 C ATOM 179 CZ PHE A 12 16.381 4.500 3.801 1.00 0.00 C ATOM 0 HA PHE A 12 19.157 -0.237 1.189 1.00 0.00 H new ATOM 0 HB2 PHE A 12 18.784 1.996 0.506 1.00 0.00 H new ATOM 0 HB3 PHE A 12 17.187 1.296 0.330 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.128 1.185 3.071 1.00 0.00 H new ATOM 0 HD2 PHE A 12 18.543 4.200 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.229 2.887 4.638 1.00 0.00 H new ATOM 0 HE2 PHE A 12 17.645 5.897 2.758 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.992 5.239 4.485 1.00 0.00 H new ATOM 189 N ALA A 13 18.377 0.959 4.146 1.00 0.00 N ATOM 190 CA ALA A 13 19.015 1.307 5.445 1.00 0.00 C ATOM 191 C ALA A 13 19.969 0.184 5.860 1.00 0.00 C ATOM 192 O ALA A 13 21.031 0.427 6.396 1.00 0.00 O ATOM 193 CB ALA A 13 17.933 1.481 6.514 1.00 0.00 C ATOM 0 H ALA A 13 17.357 0.980 4.143 1.00 0.00 H new ATOM 0 HA ALA A 13 19.573 2.237 5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.399 1.736 7.466 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.254 2.280 6.217 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.375 0.551 6.621 1.00 0.00 H new ATOM 199 N ARG A 14 19.601 -1.046 5.616 1.00 0.00 N ATOM 200 CA ARG A 14 20.495 -2.176 5.999 1.00 0.00 C ATOM 201 C ARG A 14 21.578 -2.350 4.932 1.00 0.00 C ATOM 202 O ARG A 14 22.756 -2.369 5.227 1.00 0.00 O ATOM 203 CB ARG A 14 19.679 -3.463 6.112 1.00 0.00 C ATOM 204 CG ARG A 14 19.393 -4.008 4.712 1.00 0.00 C ATOM 205 CD ARG A 14 18.419 -5.184 4.812 1.00 0.00 C ATOM 206 NE ARG A 14 18.991 -6.220 5.719 1.00 0.00 N ATOM 207 CZ ARG A 14 18.402 -7.378 5.844 1.00 0.00 C ATOM 208 NH1 ARG A 14 17.099 -7.456 5.802 1.00 0.00 N ATOM 209 NH2 ARG A 14 19.116 -8.458 6.014 1.00 0.00 N ATOM 0 H ARG A 14 18.724 -1.316 5.170 1.00 0.00 H new ATOM 0 HA ARG A 14 20.960 -1.960 6.961 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.225 -4.203 6.698 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.744 -3.269 6.637 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.970 -3.224 4.084 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.321 -4.329 4.239 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.456 -4.843 5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.240 -5.608 3.824 1.00 0.00 H new ATOM 0 HE ARG A 14 19.844 -6.023 6.243 1.00 0.00 H new ATOM 0 HH11 ARG A 14 16.542 -6.612 5.671 1.00 0.00 H new ATOM 0 HH12 ARG A 14 16.639 -8.361 5.900 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.134 -8.396 6.049 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.656 -9.363 6.112 1.00 0.00 H new ATOM 240 N LEU A 16 22.801 -0.395 3.111 1.00 0.00 N ATOM 241 CA LEU A 16 23.731 0.752 3.317 1.00 0.00 C ATOM 242 C LEU A 16 24.567 0.526 4.582 1.00 0.00 C ATOM 243 O LEU A 16 25.696 0.965 4.675 1.00 0.00 O ATOM 244 CB LEU A 16 22.916 2.037 3.470 1.00 0.00 C ATOM 245 CG LEU A 16 23.847 3.248 3.395 1.00 0.00 C ATOM 246 CD1 LEU A 16 24.467 3.329 1.998 1.00 0.00 C ATOM 247 CD2 LEU A 16 23.047 4.524 3.673 1.00 0.00 C ATOM 0 HA LEU A 16 24.398 0.835 2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 16 22.162 2.097 2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 16 22.386 2.032 4.422 1.00 0.00 H new ATOM 0 HG LEU A 16 24.638 3.145 4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 16 25.131 4.192 1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 16 25.036 2.421 1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 16 23.677 3.432 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.710 5.388 3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 16 22.256 4.627 2.930 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.605 4.467 4.668 1.00 0.00 H new ATOM 259 N ALA A 17 24.021 -0.148 5.559 1.00 0.00 N ATOM 260 CA ALA A 17 24.788 -0.388 6.817 1.00 0.00 C ATOM 261 C ALA A 17 25.422 -1.779 6.785 1.00 0.00 C ATOM 262 O ALA A 17 26.030 -2.216 7.742 1.00 0.00 O ATOM 263 CB ALA A 17 23.842 -0.288 8.015 1.00 0.00 C ATOM 0 H ALA A 17 23.080 -0.542 5.541 1.00 0.00 H new ATOM 0 HA ALA A 17 25.575 0.361 6.905 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.400 -0.463 8.935 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.396 0.706 8.045 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.055 -1.036 7.920 1.00 0.00 H new ATOM 269 N ASN A 18 25.292 -2.475 5.693 1.00 0.00 N ATOM 270 CA ASN A 18 25.887 -3.826 5.592 1.00 0.00 C ATOM 271 C ASN A 18 26.358 -4.016 4.159 1.00 0.00 C ATOM 272 O ASN A 18 26.747 -5.097 3.763 1.00 0.00 O ATOM 273 CB ASN A 18 24.828 -4.873 5.931 1.00 0.00 C ATOM 274 CG ASN A 18 25.509 -6.175 6.356 1.00 0.00 C ATOM 275 OD1 ASN A 18 26.812 -6.250 6.337 1.00 0.00 O flip ATOM 276 ND2 ASN A 18 24.850 -7.132 6.710 1.00 0.00 N flip ATOM 0 H ASN A 18 24.794 -2.160 4.861 1.00 0.00 H new ATOM 0 HA ASN A 18 26.721 -3.935 6.285 1.00 0.00 H new ATOM 0 HB2 ASN A 18 24.186 -4.509 6.733 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.189 -5.051 5.066 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.832 -7.073 6.725 1.00 0.00 H new ATOM 0 HD22 ASN A 18 25.315 -7.995 6.993 1.00 0.00 H new